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Juan C. de la Fuente

Juan C. de la Fuente

Universidad Técnica Federico Santa María, Chile

Title: Modeling of 1,4-naphthoquinone derivatives solubility in Supercritical Carbon Dioxide with a density-based correlation and Molecular Connectivity Indices


Biography: Juan C. de la Fuente


The yellow organic solid naphthalene-1,4-dione (1,4-naphtoquinone) is the central chemical structure (core) of natural and synthetized derivatives that present beneficial biological activity for the human health, e.g., 1,4-naphtoquinone pharmacophore is known to impart anticancer activity in drugs like streptonigrin, actinomycins, mitomycins, etc [1]. The study related to the biological and other valuable effects of derivatives from naphthalene-1,4-dione requires their chemical synthesis and their recovery and/or purification. Carbon dioxide (CO2) at supercritical conditions, i.e., above its critical temperature (Tc= 304.1 K) and critical pressure (pc= 7.38 MPa) (SC-CO2), could be a selective inert solvent, useful to isolate a high-purity derivative while avoiding its thermal damage, and easily removed by decompression to obtain the derivative completely free of solvent [2]. The development and scale-up of a process using SC-CO2 as solvent to recover derivatives needs experimental data and models for the physicochemical properties, particularly the solubility (mole fraction) of the derivative in SC-CO2, which is the most relevant thermodynamic constraint. The objective of this work is to summarize and model experimental solubility data of 1,4-naphthoquinone derivatives in SC-CO2 measured by our research team with a novel semi-empirical model [3], based on the equation of Chrastil [4], that incorporates molecular connectivity indices [5]to correlate and predict the solubility for a family of compounds in a single equation with SC-CO2 density, and five indices calculated from solute structure. Our results indicate that the solubility of 1,4-naphthoquinone and eight derivatives can be correlated within one order of magnitude (root mean square deviation ≤ 44 %).